Monday 25 November 2019 4:30pm to 5:00pm
Mott Seminar Room, Cavendish Laboratory, University of Cambridge
About
Abstract. We present SHEAP - Stochastic Hyperspace Embedding And Projection – a tool designed to process the structural data obtained from a materials structure search, in order to produce a visualisation of the energy surface being sampled. We have drawn inspiration from state-of-the-art algorithms for dimensionality reduction of high-dimensional data, such as t-SNE and UMAP . We illustrate the power of SHEAP through its application to the model energy landscapes defined by systems of particles interacting via a simple Lennard-Jones pair potential.
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